N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide

C29H26BrFN6O3S — CID 99660349

About N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide

N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide (PubChem CID 99660349) has the molecular formula C29H26BrFN6O3S and a molecular weight of 637.54 g/mol. Its IUPAC name is N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
• PubChem CID: 99660349
• Molecular Formula: C29H26BrFN6O3S
• Molecular Weight: 637.54 g/mol
• Exact Mass: 636.10
• IUPAC Name: N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
• SMILES: COc1ccccc1C(=O)NCc1nnc(SCC(=O)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccc(F)cc2)n1C
• InChI: InChI=1S/C29H26BrFN6O3S/c1-36-26(16-32-28(39)22-5-3-4-6-25(22)40-2)33-34-29(36)41-17-27(38)37-24(19-9-13-21(31)14-10-19)15-23(35-37)18-7-11-20(30)12-8-18/h3-14,24H,15-17H2,1-2H3,(H,32,39)/t24-/m1/s1
• InChIKey: UMZFOUHKYNMMGK-XMMPIXPASA-N
• XLogP: 5.13
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.54
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?

The IUPAC name of N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide (CID 99660349) is N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide.

What is the SMILES notation for N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?

The canonical SMILES for N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1nnc(SCC(=O)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccc(F)cc2)n1C.

What is the InChIKey of N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?

The InChIKey is UMZFOUHKYNMMGK-XMMPIXPASA-N. The full InChI is InChI=1S/C29H26BrFN6O3S/c1-36-26(16-32-28(39)22-5-3-4-6-25(22)40-2)33-34-29(36)41-17-27(38)37-24(19-9-13-21(31)14-10-19)15-23(35-37)18-7-11-20(30)12-8-18/h3-14,24H,15-17H2,1-2H3,(H,32,39)/t24-/m1/s1.

What are the key properties of N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?

N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide has a molecular weight of 637.54 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 99660349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).